2-methyl-4-oxo-2-propan-2-yl-4-thiomorpholin-4-ylbutanoic acid

C12H21NO3S — CID 43437555

IUPAC2-methyl-4-oxo-2-propan-2-yl-4-thiomorpholin-4-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N1CCSCC1)C(=O)O
InChIInChI=1S/C12H21NO3S/c1-9(2)12(3,11(15)16)8-10(14)13-4-6-17-7-5-13/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyBLKYODIDNJLFRZ-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.70
Rot. Bonds4

About 2-methyl-4-oxo-2-propan-2-yl-4-thiomorpholin-4-ylbutanoic acid

2-methyl-4-oxo-2-propan-2-yl-4-thiomorpholin-4-ylbutanoic acid (PubChem CID 43437555) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-methyl-4-oxo-2-propan-2-yl-4-thiomorpholin-4-ylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-2-propan-2-yl-4-thiomorpholin-4-ylbutanoic acid
PubChem CID43437555
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name2-methyl-4-oxo-2-propan-2-yl-4-thiomorpholin-4-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N1CCSCC1)C(=O)O
InChIInChI=1S/C12H21NO3S/c1-9(2)12(3,11(15)16)8-10(14)13-4-6-17-7-5-13/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyBLKYODIDNJLFRZ-UHFFFAOYSA-N
XLogP1.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidine-4-carboxylic acid
CID 121881447
4,4-Dimethyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)pentanoic acid
CID 18768968
4-(4-Tert-butylpiperidin-1-yl)-4-oxobutanoic acid
CID 62090557
4-(Acetylsulfanylmethyl)piperidine-1,4-dicarboxylic acid
CID 87814820
3-(1-Carboxyethylsulfanylmethyl)-4-oxo-4-piperidin-1-ylbutanoic acid
CID 22466919
2,2-Dimethyl-3-(thiomorpholin-4-ylcarbonyl)-cyclopropanecarboxylic acid
CID 25219933
1-(2-Methylsulfanylacetyl)piperidine-4-carboxylic acid
CID 25732707
1-(3-Methylsulfanylpropanoyl)piperidine-4-carboxylic acid
CID 28777608
1-(2-Tert-butylsulfanylacetyl)piperidine-4-carboxylic acid
CID 28777610
1-[2-(2-Methoxy-2-oxoethyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 29498039
1-(2-Butylsulfanylacetyl)piperidine-4-carboxylic acid
CID 43092584
2-[2-(4-Methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 43237363

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-thiomorpholin-4-ylbutanoic acid?
The IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-thiomorpholin-4-ylbutanoic acid (CID 43437555) is 2-methyl-4-oxo-2-propan-2-yl-4-thiomorpholin-4-ylbutanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-2-propan-2-yl-4-thiomorpholin-4-ylbutanoic acid?
The canonical SMILES for 2-methyl-4-oxo-2-propan-2-yl-4-thiomorpholin-4-ylbutanoic acid is CC(C)C(C)(CC(=O)N1CCSCC1)C(=O)O.
What is the InChIKey of 2-methyl-4-oxo-2-propan-2-yl-4-thiomorpholin-4-ylbutanoic acid?
The InChIKey is BLKYODIDNJLFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-9(2)12(3,11(15)16)8-10(14)13-4-6-17-7-5-13/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-4-oxo-2-propan-2-yl-4-thiomorpholin-4-ylbutanoic acid?
2-methyl-4-oxo-2-propan-2-yl-4-thiomorpholin-4-ylbutanoic acid has a molecular weight of 259.37 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-2-propan-2-yl-4-thiomorpholin-4-ylbutanoic acid is sourced from PubChem (CID 43437555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).